Enflurane C3H2ClF5O structure

Flashcard maker : Jaxon Wilson

Molecular Formula C3H2ClF5O
Average mass 184.492 Da
Density 1.5±0.1 g/cm3
Boiling Point 59.9±35.0 °C at 760 mmHg
Flash Point -10.0±25.9 °C
Molar Refractivity 23.2±0.3 cm3
Polarizability 9.2±0.5 10-24cm3
Surface Tension 15.8±3.0 dyne/cm
Molar Volume 123.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      134 F (56.6667 °C)
      NIOSH KN6800000
      56 °C Matrix Scientific
      56-57 °C Alfa Aesar L16725
      56 °C Matrix Scientific 001888
      56.6 °C SynQuest 6719, 2107-7-02
    • Experimental Optical Rotation:

      1.303 Matrix Scientific 001888
    • Experimental Vapor Pressure:

      175 mmHg NIOSH KN6800000
      175 mmHg SynQuest
      175 °C SynQuest 6719
      175 mmHg SynQuest 6719, 2107-7-02
    • Experimental Flash Point:

    • Experimental Gravity:

      25 g/mL SynQuest 2107-7-02
      1.517 g/mL Alfa Aesar L16725
      1.517 g/mL Matrix Scientific 001888
      1.5167 g/mL SynQuest 2107-7-02
      1.517 g/mL Fluorochem
      1.517 g/l Fluorochem 004530
    • Experimental Refraction Index:

      1.303 Alfa Aesar L16725
      1.303 Matrix Scientific 001888
      1.3025 SynQuest 6719, 2107-7-02
    • Experimental Solubility:

      Low NIOSH KN6800000
  • Miscellaneous
    • Appearance:

      Clear, colorless liquid with a mild, sweet odor. [inhalation anesthetic] NIOSH KN6800000
    • Safety:

      26 Alfa Aesar L16725
      36 Alfa Aesar L16725
      H319 Alfa Aesar L16725
      IRRITANT Alfa Aesar L16725
      Irritant/Keep Cold SynQuest 2107-7-02, 6719
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar L16725
      R36/37/38,R67 SynQuest 2107-7-02, 6719
      S15,S23,S24/25,S36/37/39,S45,S51 SynQuest 2107-7-02, 6719
      Warning Alfa Aesar L16725
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KN6800000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KN6800000
    • Symptoms:

      Irritation eyes; central nervous system depression, analgesia, anesthesia, convulsions, respiratory depression NIOSH KN6800000
    • Target Organs:

      Eyes, central nervous system NIOSH KN6800000
    • Incompatibility:

      None reported NIOSH KN6800000
    • Personal Protection:

      Skin: No recommendation Eyes: Prevent eye contact Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH KN6800000
    • Exposure Limits:

      NIOSH REL*: C 2 ppm (15.1 mg/m 3 ) [60-minute] [*Note: REL for exposure to waste anesthetic gas.] OSHA PEL : none NIOSH KN6800000
  • Gas Chromatography
    • Retention Index (Kovats):

      252 (estimated with error: 89) NIST Spectra mainlib_187240
    • Retention Index (Normal Alkane):

      486 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 13838169; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      478 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 13838169; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      462 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13838169; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      494 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Description: 30 0C (1 min) ^ 15 0C/min -> 45 0C ^ 3 0C/min -> 120 0C; CAS no: 13838169; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 47, 1989, 525-532.) NIST Spectra nist ri
      840 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 13838169; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 59.9±35.0 °C at 760 mmHg
Vapour Pressure: 210.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.0±3.0 kJ/mol
Flash Point: -10.0±25.9 °C
Index of Refraction: 1.301
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.46
ACD/KOC (pH 5.5): 269.56
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.46
ACD/KOC (pH 7.4): 269.56
Polar Surface Area: 9 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 15.8±3.0 dyne/cm
Molar Volume: 123.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.06
 Log Kow (Exper. database match) = 2.10
 Exper. Ref: Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 31.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): -108.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 227 (Mean VP of Antoine & Grain methods)
 BP (exp database): 56.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 842.3
 log Kow used: 2.10 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5620 mg/L (37 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4017.1 mg/L
 Wat Sol (Exper. database match) = 5620.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.26E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.542E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.10 (exp database)
 Log Kaw used: -0.288 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.388
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0170
 Biowin2 (Non-Linear Model) : 0.0013
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3975 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3178 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2190
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1018
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.99E+004 Pa (224 mm Hg)
 Log Koa (Koawin est ): 2.388
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1E-010 
 Octanol/air (Koa) model: 6E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.63E-009 
 Mackay model : 8.04E-009 
 Octanol/air (Koa) model: 4.8E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0047 E-12 cm3/molecule-sec
 Half-Life = 2287.564 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.83E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 47.58
 Log Koc: 1.677 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.917 (BCF = 8.26)
 log Kow used: 2.10 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0126 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.449 hours
 Half-Life from Model Lake : 129.7 hours (5.404 days)

 Removal In Wastewater Treatment:
 Total removal: 83.19 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.83 percent
 Total to Air: 82.32 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 48.5 2.16e+004 1000 
 Water 45.3 900 1000 
 Soil 5.99 1.8e+003 1000 
 Sediment 0.198 8.1e+003 0 
 Persistence Time: 176 hr




 

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